GENERAL INFO

Title: 000213012
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/125056
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H4Cl2N2O2
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1410.34381756 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7914 4.0485 -0.9046 5.0001

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.1731 -77.5922 -85.8998 -16.3718 -4.7234 -1.2511

JOB |

Energies

Energy Value Units
SCF Done: -1410.34383602 Eh
Zero-point correction 0.097345 Eh
Thermal correction to Energy 0.108644 Eh
Thermal correction to Enthalpy 0.109589 Eh
Thermal correction to Gibbs Free Energy 0.058598 Eh
Sum of electronic and zero-point Energies -1410.246491 Eh
Sum of electronic and thermal Energies -1410.235192 Eh
Sum of electronic and thermal Enthalpies -1410.234248 Eh
Sum of electronic and thermal Free Energies -1410.285238 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3325 4.8831 -1.0226 5.0001

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.4491 -59.8964 -86.1611 -6.7536 -4.3893 1.5189

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